Hydrophobic hydration: Inhomogeneous water structure near nonpolar molecular solutes

Shekhar Garde, Gerhard Hummer, Angel E. García, Lawrence R. Pratt, Michael E. Paulaitis

Research output: Contribution to journalArticlepeer-review

Abstract

A potential of mean force (PMF) expansion is used to predict the water structure near nonpolar solutes having different shapes and molecular conformations. The decomposition of [Formula Presented]-particle PMFs into pair and triplet contributions describes well the hydration of those solutes consisting of nonbonded clusters, but not covalently bonded molecules. Alternative proximity approximations are devised based on the local dependence of the water structure on solute shape and excluded volume. Accurate predictions obtained using these proximity approximations demonstrate that water organization is only locally sensitive to structural details of nonpolar solutes.

Original languageEnglish (US)
Pages (from-to)R4310-R4313
JournalPhysical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
Volume53
Issue number5
DOIs
StatePublished - Jan 1 1996
Externally publishedYes

ASJC Scopus subject areas

  • Statistical and Nonlinear Physics
  • Mathematical Physics
  • Condensed Matter Physics
  • Physics and Astronomy(all)

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